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Author(s):   Calvo-Losada, S.; Enriquez, F.; Martin-Ortiz, J.; Quirante, J. J.
Title:   Thermal Fragmentation of 3-Vinyloxetane: A Quantum Chemical Study
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   2919 - 2928
Year:   2003
Reference type:   Journal article
Squib:   2003CAL/ENR2919-2928

Reaction:   3-Vinyloxetane → CH2O + 1,3-Butadiene
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   A quantum chemical investigation of the thermal decomposition of 3-vinyloxetane was carried out by the B3LYP density functional method and by the MP2 and QCISD ab initio theories using the 6-31G(d) basis set. Relative energies were evaluated on the basis of single-point QCISD(T)/cc-pVDZ energies. Computational results were properly interpreted by means of configurational analysis of wave functions and by analyzing the electronic charge density F(r) and related fields within the framework of the atoms in molecules theory. Our results predicted both the synchronous and the asynchronous concerted paths for the direct fragmentation to products.

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